SCS-C000780

2 benzoxazolinone glucoside

Pathway: Shikimates and Phenylpropanoids Glycoside

Chemical Structure

Structure of 2 benzoxazolinone glucoside

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Acanthus ilicifolius (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Acanthaceae Genus Acanthus Species Acanthus ilicifolius

Hainan Island

DOI: 10.1002/mrc.1548 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

313.3 Da

Threshold ≤ 500

ALogP

-1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H15NO8

Molecular Weight:

313.2620 Da

SMILES:

O=c1[nH]c2c(OC3OC(CO)C(O)C(O)C3O)cccc2o1

InChIKey:

                        CCVDKQKBWMYTLX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H15NO8/c15-4-7-9(16)10(17)11(18)12(21-7)20-5-2-1-3-6-8(5)14-13(19)22-6/h1-3,7,9-12,15-18H,4H2,(H,14,19)

Calculated Properties

ALogP:

-1.700 lipophilicity

TPSA:

145.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000780

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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